diff --git a/content/multipledataset.html b/content/multipledataset.html index 59cd70be..9f8e852e 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -106,10 +106,16 @@ draft: false const subdoi = sub.filter(d => d.DOI.string === doi) for (mol of uniq(subdoi.map(d => d.molecule))) { const submol = subdoi.filter(d => d.molecule === mol) - const TBE = submol.find((d) => d.method.isTBE) - if (TBE !== undefined) { - for (dat of submol.filter((d) => d !== TBE)) { - dat.CopyExcitationsTypeFrom(TBE) + const source = submol.find((d) => { + if (d.DOI.string==="10.1021/acs.jctc.8b01205") { + return d.method.name==="CASPT2" && d.method.basis==="aug-cc-pVDZ" + } else { + return d.method.isTBE + } + }) + if (source !== undefined) { + for (dat of submol.filter((d) => d !== source)) { + dat.CopyExcitationsTypeFrom(source) } } }